3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid

C21H18ClNO5S — CID 2440131

IUPAC3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C21H18ClNO5S/c1-28-18-10-8-17(9-11-18)23(14-15-5-3-2-4-6-15)29(26,27)20-13-16(21(24)25)7-12-19(20)22/h2-13H,14H2,1H3,(H,24,25)
InChIKeyKDVNXQNDGGPKHX-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.44
Rot. Bonds7

About 3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid

3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid (PubChem CID 2440131) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
PubChem CID2440131
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Name3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C21H18ClNO5S/c1-28-18-10-8-17(9-11-18)23(14-15-5-3-2-4-6-15)29(26,27)20-13-16(21(24)25)7-12-19(20)22/h2-13H,14H2,1H3,(H,24,25)
InChIKeyKDVNXQNDGGPKHX-UHFFFAOYSA-N
XLogP4.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid (CID 2440131) is 3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid is COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1.
What is the InChIKey of 3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid?
The InChIKey is KDVNXQNDGGPKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c1-28-18-10-8-17(9-11-18)23(14-15-5-3-2-4-6-15)29(26,27)20-13-16(21(24)25)7-12-19(20)22/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of 3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid?
3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid has a molecular weight of 431.90 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid is sourced from PubChem (CID 2440131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).